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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sadreev A. F.
Заглавие : Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes
Место публикации : Phys. Status Solidi B. - 2009. - Vol. 246: 23rd Winterschool on Electronic Properties of Novel Materials (MAR 14, 2009, Kirchberg, GERMANY), Is. 11. - P.2598-2601. - ISSN 0370-1972, DOI 10.1002/pssb.200982285
Примечания : Cited References: 21. - A.S.Fedorov thanks the Institute of Computer Modeling (Krasnoyarsk, Russia) and the Joint Supercomputer Center (Moscow) for an assistence in quantum chemical calculations.
Предметные рубрики: DIFFUSION
ENERGY
Аннотация: Using the pseudopotential DFT and the empirical potential methods we calculate the potential acting to the hydrogen molecules in narrow single-wall carbon nanotubes (SWCNT) (6,0),(7,0) and (3,3). The potential forms a goffered potential surface and can be approximated as V(z, r, phi) approximate to V(0) sin(2 pi z/a) + V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. Taking into account that hydrogen density distribution inside nanotube is stationary and assuming the temperature is changed linearly along the SWCNT length we show that the H(2) density is sufficiently variated, especially for the case of (6,0)SWCNT where the density on both SWCNT ends are different at similar to 30 times when the temperature is changed along the SWCNT from 300K to 1200K. Suppose that H2 molecules can penetrate in the both open SWCNT ends, the molecules would move in the direction of the temperature decreasing. This effect may be used potentially to build up a molecular pump driven by the temperature gradient along narrow nanotube. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Artyushenko P. V., Tomilin F. N., Kuzubov A. A., Ovchinnikov S. G., Tsikalova P. E., Ovchinnikova T. M., Soukhovolsky V. G.
Заглавие : Action of the atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects
Коллективы : RFBR [13-04-00375, 16-04-00132]
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 57, Is. 2. - P.287-293. - ISSN 0022-4766, DOI 10.1134/S0022476616020074. - ISSN 1573-8779(eISSN)
Примечания : Cited References:27. - This work was supported by RFBR projects Nos. 13-04-00375 and16-04-00132.
Предметные рубрики: Monochamus-galloprovincialis coleoptera
Density-functional theories
Beetle Ips-typographus
Pine sawyer beetle
Aggregation pheromone
Cerambycidae
Attraction
Components
Attack
Set
Ключевые слова (''Своб.индексиров.''): atomic and electronic structure--functional density methods--absorption--spectra--excited states--xylophages--pheromones
Аннотация: The B3LYD /6-31(p,d) density functional method is applied to pheromones of the forest xylophagous insects Ips typographus L., Monochamus urussovi Fisch., and Monochamus galloprovincialis Oliv. to calculate the absorption spectra and find excited states. The calculated results are used to assess the possible activity of the molecules when they are affected by solar radiation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Lobanov S. I., Goloshumova A. A., Molokeev M. S., Zhang Z., Zhang X., Jiang X., Lin Z.
Заглавие : Anisotropic thermal expansion and electronic structure of LiInSe2
Место публикации : Molecules. - 2022. - Vol. 27, Is. 16. - Ст.5078. - ISSN 14203049 (ISSN), DOI 10.3390/molecules27165078
Примечания : Cited References: 65. - This work was partly supported by the Ministry of Education and Science of the Russian Federation (grant FSUS-2020-0036), state assignment of IGM SB RAS (preliminary crystal charge composition analysis), Russian Science Foundation (grants #19-12-00085-P, crystal growth, and 21-19-00046, conceptualization), National Scientific Foundations of China (Grants 51702330, 11974360 and 51872297), the Young Elite Scientist Sponsorship Program by CAST (YESS), and the CAS Project for Young Scientists in Basic Research (Grants YSBR-024) and the Government of the Russian Federation (075-15-2022-1132). The XPS measurements were carried out at the Surface Analysis Laboratory of the University of New South Wales, Sydney, Australia
Аннотация: Optical quality cm-sized LiInSe2 crystals were grown using the Bridgman–Stockbarger method, starting from pure element reagents, under the conditions of a low temperature gradient of 5–6 degrees/cm and a slight melt overheating. The phase purity of the grown crystal was verified by the powder XRD analysis. The thermophysical characteristics of LiInSe2 were determined by the XRD measurements in the temperature range of 303–703 K and strong anisotropy of the thermal expansion coefficients was established. The following values of thermal expansion coefficients were determined in LiInSe2: αa = 8.1 (1), αb = 16.1 (2) and αc = 5.64 (6) MK−1. The electronic structure of LiInSe2 was measured by X-ray photoelectron spectroscopy. The band structure of LiInSe2 was calculated by ab initio methods.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Change in the polarizability of MBBA molecules upon the nematic-isotropic liquid transition and physical consequences
Место публикации : Phys. Solid State. - 2013. - Vol. 55, Is. 10. - P.2136-2141. - ISSN 1063-7834, DOI 10.1134/S106378341310003X
Аннотация: The Lorentz tensor components Lj and the polarizability tensor components ?j of 4-methoxyben-zylidene-4?-butylaniline (MBBA) liquid crystal molecules in nematic and isotropic phases have been determined experimentally. The quadratic dependences of the mean value ?(S) and anisotropy ??(S) of the polarizability in the nematic phase on the orientational order parameter S of molecules have been established. Within the phenomenological approach, the dependences ?(S) and ??(S) have been derived, and their features for MBBA and other known objects have been interpreted. The relation of the dependences ?(S) and ??(S) to the features of the nematic-isotropic liquid phase transition has been found. В© 2013 Pleiades Publishing, Ltd.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Change in the polarizability of molecules at the phase transitions isotropic liquid -nematic - smectic-A - crystal-B in liquid crystal 4О.8
Коллективы : European Conference on Liquid Crystals, Московский государственный университет им. М.В. Ломоносова
Место публикации : 14th Eur. Conf. Liq. Cryst. (ECLC): conf. programme/ чл. нац. орг. и прогр. ком. V. Ya. Zyryanov. - 2017. - Ст.P3. - Poster
Примечания : Библиогр.:
Материалы конференции,
Материалы конференции
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Change in the spectrum of the polarizability density of molecules at the smectic-A - crystal-B phase transition
Коллективы : European Conference on Liquid Crystals, Московский государственный университет им. М.В. Ломоносова
Место публикации : 14th Eur. Conf. Liq. Cryst. (ECLC): conf. programme/ чл. нац. орг. и прогр. ком. V. Ya. Zyryanov. - 2017. - Ст.P4. - Poster
Примечания : Библиогр.:
Материалы конференции,
Материалы конференции
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M.
Заглавие : Character of the N-D-D-h(0,d) phase transition in diskotic liquid crystals
Место публикации : JETP Letters. - 1996. - Vol. 63, Is. 1. - P.33-37. - ISSN 0021-3640, DOI 10.1134/1.566959
Примечания : Cited References: 20
Предметные рубрики: MOLECULES
CONSTANTS
SPLAY
BEND
Аннотация: The first experimental data on the orientational ordering of a diskotic reentrant nematic N-D are presented. The data show that the phase transition N-D-D-h(0,D-d) is a strong first-order transition with a large jump Delta S similar or equal to 0.2 in the orientational order parameter S of the molecules. This indicates an anomalously strong coupling between the columnar and orientational ordering of the molecules and explains the absence of fluctuational divergence of the elastic moduli K-11 and K-22 in the nematic phase near this transition. (C) 1996 American Institute of Physics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Dymova M. A., Malysheva D. O., Popova V. K., Dmitrienko E. V., Endutkin A. V., Drokov D. V., Mukhanov V. S., Byvakina A. A., Kochneva G. V., Artyushenko P. V., Shchugoreva I. A., Rogova A. V., Tomilin F. N., Kichkailo A. S., Richter V. A., Kuligina E. V.
Заглавие : Characterizing aptamer interaction with the oncolytic virus VV-GMCSF-Lact
Колич.характеристики :14 с
Место публикации : Molecules. - 2024. - Vol. 29, Is. 4. - Ст.848. - ISSN 14203049 (eISSN), DOI 10.3390/molecules29040848
Примечания : Cited References: 46. - This study was supported by the Russian Science Foundation grant No. 22-64-00041, available online: https://rscf.ru/en/project/22-64-00041/ (accessed on 6 February 2024). This work was supported by the Russian state-funded project for ICBFM SB RAS (grant number 121030200173-6)
Аннотация: Aptamers are currently being investigated for their potential to improve virotherapy. They offer several advantages, including the ability to prevent the aggregation of viral particles, enhance target specificity, and protect against the neutralizing effects of antibodies. The purpose of this study was to comprehensively investigate an aptamer capable of enhancing virotherapy. This involved characterizing the previously selected aptamer for vaccinia virus (VACV), evaluating the aggregation and molecular interaction of the optimized aptamers with the recombinant oncolytic virus VV-GMCSF-Lact, and estimating their immunoshielding properties in the presence of human blood serum. We chose one optimized aptamer, NV14t_56, with the highest affinity to the virus from the pool of several truncated aptamers and built its 3D model. The NV14t_56 remained stable in human blood serum for 1 h and bound to VV-GMCSF-Lact in the micromolar range (Kd ≈ 0.35 μM). Based on dynamic light scattering data, it has been demonstrated that aptamers surround viral particles and inhibit aggregate formation. In the presence of serum, the hydrodynamic diameter (by intensity) of the aptamer–virus complex did not change. Microscale thermophoresis (MST) experiments showed that NV14t_56 binds with virus (EC50 = 1.487 × 109 PFU/mL). The analysis of the amplitudes of MST curves reveals that the components of the serum bind to the aptamer–virus complex without disrupting it. In vitro experiments demonstrated the efficacy of VV-GMCSF-Lact in conjunction with the aptamer when exposed to human blood serum in the absence of neutralizing antibodies (Nabs). Thus, NV14t_56 has the ability to inhibit virus aggregation, allowing VV-GMCSF-Lact to maintain its effectiveness throughout the storage period and subsequent use. When employing aptamers as protective agents for oncolytic viruses, the presence of neutralizing antibodies should be taken into account.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Orlov Yu. S., Sokolov A. Е., Dudnikov V. A., Shulga K. V., Volochaev M. N., Zharkov S. M., Shestakov N. P., Vysotin M. A., Ovchinnikov S. G.
Заглавие : Contribution of the multiplicity fluctuation in the temperature dependence of phonon spectra of rare-earth cobaltites
Место публикации : Molecules. - 2020. - Vol. 25, Is. 18. - Ст.4316. - ISSN 14203049 (ISSN), DOI 10.3390/molecules25184316
Примечания : Cited References: 34. - This work was supported by the Russian Science Foundation grant 18-02-00022. The scanning electron microscopy investigations were conducted in the SFU Joint Scientific Center, supported by the State assignment (#FSRZ-2020-0011) of the Ministry of Science and Higher Education of the Russian Federation. The other research was carried out at the Krasnoyarsk Regional Center of Research Equipment of the Federal Research Center “Krasnoyarsk Science Center SB RAS”
Аннотация: We have studied, both experimentally and theoretically, the unusual temperature dependence of the phonon spectra in NdCoO3, SmCoO3 and GdCoO3, where the Co3+ ion is in the low-spin (LS) ground state, and at the finite temperature, the high-spin (HS) term has a nonzero concentration nHS due to multiplicity fluctuations. We measured the absorption spectra in polycrystalline and nanostructured samples in the temperature range 3–550 K and found a quite strong breathing mode softening that cannot be explained by standard lattice anharmonicity. We showed that the anharmonicity in the electron–phonon interaction is responsible for this red shift proportional to the nHS concentration.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M., Zhuikov V. A., Korets A. Ya., Shabanov V. F., Adomenas P. V.
Заглавие : Critical increase of the bending fluctuations of molecules and the nematic-to-isotropic liquid-phase transition
Место публикации : JETP Letters. - 1980. - Vol. 31, Is. 9. - P.480-483. - ISSN 0021-3640
Примечания : Cited References: 5
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Di Valentin C., Neyman K. M., Risse T., Sterrer M., Fischbach E., Freund H. J., Nasluzov V. A., Pacchioni G., Rosch N.
Заглавие : Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO
Разночтения заглавия :авие SCOPUS: Density-functional model cluster studies of EPR g tensors of F s + centers on the surface of MgO
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2006. - Vol. 124, Is. 4. - Ст.44708. - ISSN 0021-9606, DOI 10.1063/1.2161190
Примечания : Cited References: 37
Предметные рубрики: ELECTRONIC G-TENSORS
CORRELATION-ENERGY
MGO(001) SURFACE
OXYGEN VACANCIES
SPIN-ORBIT
G-VALUES
ATOMS
APPROXIMATION
COMPLEXES
MOLECULES
Ключевые слова (''Своб.индексиров.''): density-functional model cluster--single-crystalline thin films--spin-orbit interaction--anisotropy--paramagnetic resonance--single crystals--tensors--thin films--magnesium compounds
Аннотация: We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Dimension of mesogenic molecules as atomic clusters
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2005. - Vol. 47, Is. 2. - P378-389. - ISSN 1063-7834, DOI 10.1134/1.1866424
Примечания : Cited References: 19
Предметные рубрики: LIQUID-CRYSTAL CHEMISTRY
ORIENTATIONAL ORDER
TRANSITION
Аннотация: The problem regarding the mass dimension D of mesogenic molecules as atomic clusters is formulated and solved using computer simulation and analytical calculations. For a large number of compounds belonging to different chemical classes, it is shown that the cores of discotic lacunar (rodlike, lathlike) molecules forming nematic or columnar discotic (calamitic) phases have a fractional dimension 1 D-c 2 (D-c approximate to 1). The dependences of the dimension D-c on the symmetry, the conformation, and the structural-chemical features of the molecular core are determined. It is demonstrated that, in the region of side flexible chains in molecules of both types, the dimension D-ch can be either smaller or larger than unity, depending on the chain conformation. An analytical expression accounting for the results of numerical experiments is obtained for the dimension D-ch. (C) 2005 Pleiades Publishing, Inc.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Dudnikov V. A., Orlov Yu. S., Solovyov, Leonid A., Vereshchagin, Sergey N., Gavrilkin, Sergey Yu., Tsvetkov, Alexey Yu., Velikanov D. A., Gorev M. V., Novikov, Sergey V., Ovchinnikov S. G.
Заглавие : Effect of multiplicity fluctuation in cobalt ions on crystal structure, magnetic and electrical properties of NdCoO3 and SmCoO3
Коллективы : Russian Science FoundationRussian Science Foundation (RSF) [18-02-00022]
Место публикации : Molecules. - 2020. - Vol. 25, Is. 6. - Ст.1301. - ISSN 1420-3049(eISSN), DOI 10.3390/molecules25061301
Примечания : Cited References: 56. - This work is supported by the Russian Science Foundation grant 18-02-00022.
Предметные рубрики: SPIN-STATE TRANSITIONS
CO3+ ION
CONDUCTIVITY
TEMPERATURE
BEHAVIOR
Аннотация: The structural, magnetic, electrical, and dilatation properties of the rare-earth NdCoO3 and SmCoO3 cobaltites were investigated. Their comparative analysis was carried out and the effect of multiplicity fluctuations on physical properties of the studied cobaltites was considered. Correlations between the spin state change of cobalt ions and the temperature dependence anomalies of the lattice parameters, magnetic susceptibility, volume thermal expansion coefficient, and electrical resistance have been revealed. A comparison of the results with well-studied GdCoO3 allows one to single out both the general tendencies inherent in all rare-earth cobaltites taking into account the lanthanide contraction and peculiar properties of the samples containing Nd and Sm.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kostikov D. A., Krakhalev M. N., Prishchepa O. O., Zyryanov V. Ya.
Заглавие : Electrically induced structural transformations of a chiral nematic under tangential-conical boundary conditions
Колич.характеристики :10 с
Место публикации : Molecules. - 2023. - Vol. 28, Is. 23. - Ст.7842. - ISSN 14203049 (eISSN), DOI 10.3390/molecules28237842
Примечания : Cited References: 30
Аннотация: In this study, structural transformations induced by an electric field in the chiral nematic under tangential-conical boundary conditions have been considered. The composition influence of the orienting polymer films on the director tilt angles, the formation of orientational structures in the LC layer, as well as the electro-optical response and relaxation processes have been studied. It has been shown that the poly(tert-butyl methacrylate) concentration change in the orienting polymer mixture allows for smoothly controlling the director tilt angle without fixing its azimuthal orientation rigidly.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Liu, Yan Rong, Wu, Yong, Wang, Jian Guo, Vendrell, Oriol, Kimberg V., Zhang, Song Bin
Заглавие : Electron-rotation coupling in diatomics under strong-field excitation
Место публикации : Phys. Rev. A. - 2020. - Vol. 102, Is. 3. - Ст.033114. - ISSN 2469-9926, DOI 10.1103/PhysRevA.102.033114. - ISSN 2469-9934(eISSN)
Примечания : Cited References: 78. - S.B.Z. thanks H. D. Meyer for his helpful instructions of Wigner-DVR in MCTDH. Grants from the National Basic Research Program of China (2017YFA0403200), NSFC (No. 11604197, No. 11974230, and No. 11934004), the Science Challenge Program of China (TZ2018005 and TZ2016005) are acknowledged. V.K. acknowledges financial support from Swedish Research Council (VR) and the Ministry of Science and High Education of Russian Federation, Project No. FSRZ2020-0008.
Предметные рубрики: REAL-TIME OBSERVATION
DYNAMICS
LASER
ULTRAFAST
MOLECULES
Аннотация: he photoexcitation and photodissociation of diatomic molecules by intense pulse lasers has been the subject of extensive investigations over the past decades. However, the usually employed theoretical framework neglects the coupling between the molecular rotational angular momentum (R) and the angular momentum of the electrons projected onto the molecular axis Ω=Λ+Σ, which results in the known Λ-doubling phenomenon in high-resolution electronic spectra of diatomic molecules. While neglecting this coupling is an excellent approximation in the weak-field or perturbative regime owing to the large mass difference between the rotating atoms and the electrons, the approximation breaks down for intense laser pulses because of the repeated Rabi cycling of the electronic transitions, which can have a significant effect on the rotational degrees of freedom of the molecule. By correcting the transition dipole matrix elements and introducing angular basis sets based on Wigner D functions, the conventional theoretical treatment is generalized to a universal description valid for both the weak- and strong-field regimes. The theoretical treatment developed here is applied to the ∣1Σ› to ∣1Π› transitions in diatomic systems. Our results reveal that, for field intensities resulting in about one Rabi cycling for extreme ultraviolet or x-ray transitions, the theoretical predictions by the conventional theoretical frame need to be corrected when considering observables such as the molecular alignment and the angular distribution of the photofragments.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Аверьянов, Евгений Михайлович
Заглавие : Erratum: «Комплексные показатели преломления и ориентационный порядок молекул в органических пленках с вакуумным напылением» [Жидк. крист. и их практич. использ. 2021, Т. 21, № 2, С. 82–91. DOI: 10.18083/LCAppl.2021.2.82]
Место публикации : Жидк. крист. и их практич. использ. - 2022. - Т. 22, № 2. - С. 85-85. - ISSN 19913966 (ISSN), DOI 10.18083/LCAppl.2022.2.85; Liq. Cryst. Appl.; Zidk. Krist. Prakt. Ispol'z.
Аннотация: На стр. 84 в формулах (7) – (9) и двух строках перед формулами (12) следует 3hjaj3 заменить на hj3aj3. Эти опечатки не влияют на остальное содержание статьи.On the page 84, in the equations (7) – (9) and two lines before equations (12), the expression 3hjaj3 should be changed by hj3aj3. These misprints do not influence on the rest contents of the article.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gerasimova J. V., Vtyurin A. N.
Заглавие : Evans hole in internal modes IR spectrum of WO3F33-ions in (NH4)(3)WO3F3 crystal
Место публикации : Chem. Phys. Lett.: ELSEVIER SCIENCE BV, 2012. - Vol. 523. - P.144-147. - ISSN 0009-2614, DOI 10.1016/j.cplett.2011.12.041
Примечания : Cited References: 11. - We would like to thank Prof. E. M. Aver'yanov for discussion, and V. A. Ouskin for the technical assistance. This work has been supported by the Russian Foundation for Basic Researches, Grant No. 11-02-98002-r_sibir_a.
Предметные рубрики: INFRARED-SPECTRA
PHASE-TRANSITIONS
OXYFLUORIDE
MOLECULES
Аннотация: Infrared absorption of (NH4)(3)WO3F3 compound has been studied. Profile of asymmetric band in 600-1000 cm (1) range associated with polar W-O vibrations of WO3F33- ions is explicable on the basis of multi-oscillatory dynamics with account of damping. Complex profile with Evans holes proves that internal modes of WO3F33- anions in the fluorine-oxygen octahedron interact due to the effects of the local field. (C) 2011 Elsevier B. V. All rights reserved.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Denisenko Y. G., Atuchin V. V., Molokeev M. S., Sedykh A. E., Khritokhin N. A., Aleksandrovsky A. S., Oreshonkov A. S., Shestakov N. P., Adichtchev S. V., Pugachev A. M., Sal’nikova E. I., Andreev O. V., Razumkova I. A., Muller-Buschbaum K.
Заглавие : Exploration of the crystal structure and thermal and spectroscopic properties of monoclinic praseodymium sulfate Pr2(SO4)3
Место публикации : Molecules. - 2022. - Vol. 27, Is. 13. - Ст.3966. - ISSN 14203049 (ISSN), DOI 10.3390/molecules27133966
Примечания : Cited References: 95. - This research was funded by the Russian Science Foundation (project 21-19-00046, in part of conceptualization). Some parts of the experiments were performed in the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS”
Аннотация: Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr2(SO4)3 is crystallized in the monoclinic structure, space group C2/c, with cell parameters a = 21.6052 (4), b = 6.7237 (1) and c = 6.9777 (1) Å, β = 107.9148 (7)°, Z = 4, V = 964.48 (3) Å3 (T = 150 °C). The thermal expansion of Pr2(SO4)3 is strongly anisotropic. As was obtained by XRD measurements, all cell parameters are increased on heating. However, due to a strong increase of the monoclinic angle β, there is a direction of negative thermal expansion. In the argon atmosphere, Pr2(SO4)3 is stable in the temperature range of T = 30–870 °C. The kinetics of the thermal decomposition process of praseodymium sulfate octahydrate Pr2(SO4)3·8H2O was studied as well. The vibrational properties of Pr2(SO4)3 were examined by Raman and Fourier-transform infrared absorption spectroscopy methods. The band gap structure of Pr2(SO4)3 was evaluated by ab initio calculations, and it was found that the valence band top is dominated by the p electrons of oxygen ions, while the conduction band bottom is formed by the d electrons of Pr3+ ions. The exact position of ZPL is determined via PL and PLE spectra at 77 K to be at 481 nm, and that enabled a correct assignment of luminescent bands. The maximum luminescent band in Pr2(SO4)3 belongs to the 3P0 → 3F2 transition at 640 nm.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Fluctuations of orientational order in a uniaxial nematic liquid crystal with biaxial molecules and its response to an external field
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2003. - Vol. 45, Is. 5. - P990-1001. - ISSN 1063-7834, DOI 10.1134/1.1575350
Примечания : Cited References: 30
Предметные рубрики: PHASE-TRANSITION
SMECTIC-A
PARTICLES
SYSTEM
LANDAU
MODEL
Аннотация: Homogeneous thermal fluctuations of the orientational order parameters S and G of biaxial molecules in a uniaxial nematic liquid crystal are investigated in the framework of the molecular-statistical theory. It is demonstrated that the molecular biaxiality significantly affects the order parameters S and G, their temperature dependences in the nematic phase, the amplitude and the temperature dependence of the order parameter fluctuations in the nematic and isotropic phases, and the character of the transition from the nematic phase to the isotropic liquid phase. It is established that the fluctuations of the parameters S and G in the nematic phase are related to the temperature dependences of S and G and the susceptibilities chi(S) and chi(G) of the nematic liquid crystal to external fields, which leads to a change in the parameters S and G at a fixed director orientation. Explanations are offered for the known experimental data on the orientational ordering of biaxial molecules under the action of external fields in the isotropic phase of nematic liquid crystals. (C) 2003 MAIK "Nauka/Interperiodica".
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